Chemical Components in the PDB

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488 : Summary

Code

488

One-letter code

X

Molecule name

(2R,4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidine-4-carboxylic acid

Synonyms

Pyochelin

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidine-4-carboxylic acid
OpenEye OEToolkits 1.7.2 (2R,4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidine-4-carboxylic acid

Formula

C14 H16 N2 O3 S2

Formal charge

0

Molecular weight

324.418 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1N(C)C(SC1)C2N=C(SC2)c3ccccc3O
SMILES CACTVS 3.370 CN1[CH](CS[CH]1[CH]2CSC(=N2)c3ccccc3O)C(O)=O
SMILES OpenEye OEToolkits 1.7.2 CN1C(CSC1C2CSC(=N2)c3ccccc3O)C(=O)O
Canonical SMILES CACTVS 3.370 CN1[C@@H](CS[C@@H]1[C@H]2CSC(=N2)c3ccccc3O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 CN1[C@@H](CS[C@@H]1[C@H]2CSC(=N2)c3ccccc3O)C(=O)O

IUPAC InChI

InChI=1S/C14H16N2O3S2/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19)/t9-,10+,13-/m1/s1

IUPAC InChI key

NYBZAGXTZXPYND-GBIKHYSHSA-N
488

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-10-11

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned